EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HJF95CK6LG
EPA CompTox	DTXSID40206948

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HJF95CK6LG

EPA CompTox

DTXSID40206948


InChI Key	LECDNXOCIPRJNJ-UHFFFAOYSA-N
Smiles	CC(=C)COc1ccccc1
InChI	InChI=1S/C10H12O/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3

InChI Key

LECDNXOCIPRJNJ-UHFFFAOYSA-N

Smiles

CC(=C)COc1ccccc1

InChI

InChI=1S/C10H12O/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3

Property Name	Value
Molecular Formula	C10H12O1
Molecular Weight	148.09
AlogP	2.64
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	9.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H12O1

Molecular Weight

148.09

AlogP

2.64

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

9.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5820-22-4
NORMAN SUSDAT
FDA SRS	HJF95CK6LG
PubChem	79893
ChemSpider	72183.0

Resources

Reference

CAS NUMBER

5820-22-4

NORMAN SUSDAT

FDA SRS

HJF95CK6LG

PubChem

79893

ChemSpider

72183.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

(2-METHYLALLYLOXY)BENZENE

Structure

Physicochemical Descriptors

Cross References